!BIOSYM archive 3
PBC=ON
 Al/Fe substitutions in LaFeO3  perovskite                         -26953.270359
!DATE
PBC    7.4027    7.4025    7.4025   90.0000   90.0000   90.0000 (unknown)      
Al       0.000000000    0.000000000    0.000000000 CORE 0      al      Al  0.043
Al       0.000000000    7.402517807    3.701258903 CORE 0      al      Al  0.043
Al       0.000000000    3.701258903    0.000000000 CORE 0      al      Al  0.043
Fe       0.000000000    3.701258903    3.701258903 CORE 0      fe      Fe  1.971
Fe       3.701337890    7.402517807    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.701337890    0.000000000    3.701258903 CORE 0      fe      Fe  1.971
Fe       3.701337890    3.701258903    0.000000000 CORE 0      fe      Fe  1.971
Fe       3.701337890    3.701258903    3.701258903 CORE 0      fe      Fe  1.971
Fe       1.841992120    1.847729542    1.847729542 CORE 0      fe      Fe  1.971
Fe       1.841992120    1.847729542    5.554788265 CORE 0      fe      Fe  1.971
Fe       1.841992120    5.554788265    1.847729542 CORE 0      fe      Fe  1.971
Fe       1.841992120    5.554788265    5.554788265 CORE 0      fe      Fe  1.971
Fe       5.560683660    1.847729542    1.847729542 CORE 0      fe      Fe  1.971
Fe       5.560683660    1.847729542    5.554788265 CORE 0      fe      Fe  1.971
Fe       5.560683660    5.554788265    1.847729542 CORE 0      fe      Fe  1.971
Fe       5.560683660    5.554788265    5.554788265 CORE 0      fe      Fe  1.971
O        1.834494215    1.849437265    0.000000000 CORE 0      o       O   0.513
O        1.840317115    1.843590224    3.701258903 CORE 0      o       O   0.513
O        1.834494215    5.553080542    0.000000000 CORE 0      o       O   0.513
O        1.840317115    5.558927582    3.701258903 CORE 0      o       O   0.513
O        5.568181566    1.849437265    0.000000000 CORE 0      o       O   0.513
O        5.562358665    1.843590224    3.701258903 CORE 0      o       O   0.513
O        5.568181566    5.553080542    0.000000000 CORE 0      o       O   0.513
O        5.562358665    5.558927582    3.701258903 CORE 0      o       O   0.513
O        0.000000000    1.842974049    1.842974049 CORE 0      o       O   0.513
O        0.000000000    1.842974049    5.559543757 CORE 0      o       O   0.513
O        0.000000000    5.559543757    1.842974049 CORE 0      o       O   0.513
O        0.000000000    5.559543757    5.559543757 CORE 0      o       O   0.513
O        3.701337890    1.848780567    1.848780567 CORE 0      o       O   0.513
O        3.701337890    1.848780567    5.553737239 CORE 0      o       O   0.513
O        3.701337890    5.553737239    1.848780567 CORE 0      o       O   0.513
O        3.701337890    5.553737239    5.553737239 CORE 0      o       O   0.513
O        1.834494215    7.402517807    1.849437265 CORE 0      o       O   0.513
O        1.834494215    7.402517807    5.553080542 CORE 0      o       O   0.513
O        1.840317115    3.701258903    1.843590224 CORE 0      o       O   0.513
O        1.840317115    3.701258903    5.558927582 CORE 0      o       O   0.513
O        5.568181566    7.402517807    1.849437265 CORE 0      o       O   0.513
O        5.568181566    7.402517807    5.553080542 CORE 0      o       O   0.513
O        5.562358665    3.701258903    1.843590224 CORE 0      o       O   0.513
O        5.562358665    3.701258903    5.558927582 CORE 0      o       O   0.513
end
end
